LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -73.2983 0) to (25.9134 73.2983 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95239 6.25683 5.72332 Created 658 atoms create_atoms CPU = 0.000568151 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95239 6.25683 5.72332 Created 658 atoms create_atoms CPU = 0.000445127 secs 658 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 8 42 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 14 atoms, new total = 1302 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 8 42 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4339.0102 0 -4339.0102 3023.8137 81 0 -4368.8682 0 -4368.8682 -4674.6385 Loop time of 3.35429 on 1 procs for 81 steps with 1302 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4339.01015503 -4368.86396963 -4368.86817075 Force two-norm initial, final = 28.1099 0.19218 Force max component initial, final = 9.07777 0.0300179 Final line search alpha, max atom move = 1 0.0300179 Iterations, force evaluations = 81 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3348 | 3.3348 | 3.3348 | 0.0 | 99.42 Neigh | 0.0081761 | 0.0081761 | 0.0081761 | 0.0 | 0.24 Comm | 0.0065444 | 0.0065444 | 0.0065444 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00481 | | | 0.14 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55740 ave 55740 max 55740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111480 ave 111480 max 111480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111480 Ave neighs/atom = 85.6221 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -4368.8682 0 -4368.8682 -4674.6385 21741.89 84 0 -4368.9585 0 -4368.9585 -1600.9923 21656.057 Loop time of 0.121391 on 1 procs for 3 steps with 1302 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.86817075 -4368.95823928 -4368.9584855 Force two-norm initial, final = 65.1565 1.49248 Force max component initial, final = 48.0311 1.47856 Final line search alpha, max atom move = 0.000364237 0.000538546 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12062 | 0.12062 | 0.12062 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005844 | | | 0.48 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55784 ave 55784 max 55784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111568 ave 111568 max 111568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111568 Ave neighs/atom = 85.6897 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 8 42 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.9585 0 -4368.9585 -1600.9923 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1302 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55820 ave 55820 max 55820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111640 ave 111640 max 111640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111640 Ave neighs/atom = 85.745 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4368.9585 -4368.9585 25.857006 146.59665 5.7131693 -1600.9923 -1600.9923 0.55040145 -4912.7214 109.19402 2.6006705 711.09521 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1302 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55820 ave 55820 max 55820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111640 ave 111640 max 111640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111640 Ave neighs/atom = 85.745 Neighbor list builds = 0 Dangerous builds = 0 1302 -4368.95848550284 eV 2.60067046386593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03